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  27. <a name="top"></a><h1 class="suptitle">supplementary materials</h1><br /><div class="buttonlinks"><a href="./index.html" target="_parent"><img src="../../../../../graphics/htmlborder.gif" alt="HTML version" align="top" border="0" /></a><a href="./at2669.pdf" ><img src="../../../../../graphics/pdfborder.gif" alt="pdf version" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2669sup1" ><img src="../../../../../graphics/cifborder.gif" alt="cif file" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/sendcif?at2669sup1&amp;Qmime=cif" ><img src="../../../../../graphics/3dviewborder.gif" alt="3d view" align="top" border="0" /></a><a href="./at2669Isup2.hkl" ><img src="../../../../../graphics/structurefactorsborder.gif" alt="structure factors" align="top" border="0" /></a><a href="./at2669sup0.html" ><img src="../../../../../graphics/supplementarymaterialsborder.gif" alt="supplementary materials" align="top" border="0" /></a><a href="./at2669checkcif.html" ><img src="../../../../../graphics/checkcifborder.gif" alt="CIF check report" align="top" border="0" /></a><a href="http://scripts.iucr.org/cgi-bin/similar?wordList=tetraoxa%20or%20(dithiaspiro%20and%20undecane)%20or%20dioxide&amp;from=at2669" ><img src="../../../../../graphics/similarpapersborder.gif" alt="similar papers" align="top" border="0" /></a>&nbsp;<a href="../../../../../../services/openaccess.html"><img src="../../../../../../logos/free.gif" alt="Open access" align="top" border="0" /></a></div><p class="scheme"><img src="./at2669contents.gif" alt="at2669 scheme" /></p><div class="bibline"><p><i>Acta Cryst.</i> (2009). E<b>65</b>, o36&nbsp;&nbsp;&nbsp;&nbsp;[ <font size="2"><a title="Open URL link" href="http://dx.doi.org/10.1107/S1600536808036891">doi:10.1107/S1600536808036891</a></font> ]</p></div>
    28. 

  28. <h3>2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane 3,9-dioxide</h3><h3><a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Rao,%20Z.-Y.">Z.-Y.  Rao</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Xiao,%20X.">X.  Xiao</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Zhang,%20Y.-Q.">Y.-Q.  Zhang</a>, <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Xue,%20S.-F.">S.-F.  Xue</a> and <a href="http://scripts.iucr.org/cgi-bin/citedin?search_on=name&amp;author_name=Tao,%20Z.">Z.  Tao</a></h3>
    29. 

  29. <div class="abstract">
    30. 

  30. <a name="abstract"></a>
    31. 

  31. <div class="heading2">Abstract <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    32. 

  32. </div>
    33. 

  33. <!-- endheading2div --><p>The asymmetric unit of the title compound, C<span class="inf"><sub>5</sub></span>H<span class="inf"><sub>8</sub></span>O<span class="inf"><sub>6</sub></span>S<span class="inf"><sub>2</sub></span>, consists of two spiro[5.5]undecane molecules. The nonplanar six-membered rings adopt chair conformations. In the crystal structure, weak intermolecular C-H<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />O interactions, together with close O<img alt="..." border="0" src="/logos/entities/ctdot_rmgif.gif" />S contacts in the range 3.308&nbsp;(3)-3.315&nbsp;(3)&nbsp;&Aring;, stabilize the packing.</p></div>
    34. 

  34. <!-- endabstractdiv -->
    35. 

  35. 

  36. 

  37. 

  38. 

  39. 

  40. <div class="contentslist">
    41. 

  41. <ul>
    42. 

  42. <li class="comment"><a title="Comment" href="#comment">Comment</a></li>
    43. 

  43. <li class="relatedliterature"><a title="Related literature" href="#relatedliterature">Related literature</a></li>
    44. 

  44. <li class="experimental"><a title="Experimental" href="#experimental">Experimental</a></li>
    45. 

  45. <li class="refinement"><a title="Refinement" href="#refinement">Refinement</a></li>
    46. 

  46. <li class="computingdetails"><a title="Computing details" href="#computingdetails">Computing details</a></li>
    47. 

  47. <li class="figures"><a title="Figures" href="#figures">Figures</a></li>
    48. 

  48. <li><a title="(I)" href="#chemicalname1">2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane 3,9-dioxide </a><ul>
    49. 

  49. <li><a title="Crystal data" href="#crystaldata1">Crystal data</a></li>
    50. 

  50. <li><a title="Data collection" href="#datacollection1">Data collection</a></li>
    51. 

  51. <li><a title="Refinement data" href="#refinementdata1">Refinement data</a></li>
    52. 

  52. <li class="specialdetails"><a title="Special details" href="#specialdetails1">Special details</a></li>
    53. 

  53. <li class="licoords"><a title="Fractional atomic coordinates" href="#fractionalatomiccoordinates1">Fractional atomic coordinates</a></li>
    54. 

  54. <li class="liadps"><a title="Atomic displacement parameters" href="#atomicdisplacement1">Atomic displacement parameters</a></li>
    55. 

  55. <li class="ligeomlong"><a title="Geometric parameters" href="#geometricparameters1">Geometric parameters</a></li>
    56. 

  56. <li class="lihbondslong"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    57. 

  57. <li class="lihbondsshort"><a title="Hydrogen-bond geometry" href="#hydrogen-bondgeometry1">Hydrogen-bond geometry</a></li>
    58. 

  58. </ul></li>
    59. 

  59. <li class="acknowledgements"><a title="Acknowledgements" href="#acknowledgements">Acknowledgements</a></li>
    60. 

  60. <li class="publreferences"><a title="References" href="#publreferences">References</a></li>
    61. 

  61. </ul>
    62. 

  62. </div>
    63. 

  63. <!-- endcontentslistdiv -->
    64. 

  64. 

  65. <div class="comment">
    66. 

  66. <a name="comment"></a>
    67. 

  67. <div class="heading2">
    68. 

  68. Comment <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    69. 

  69. </div>
    70. 

  70. <!-- endheading2div --><p>As part of our ongoing investigation into pentaerythritol compounds, we present
    71. 

  71. an important intermediate in the synthesis of pesticides (Jermy &amp; Pandurangan,
    72. 

  72. 2005). The crystal structure determination of (I) has been carried out in
    73. 

  73. order to elucidate the molecular conformation.</p><p>The crystal structure of the title compound, (I), consists of two
    74. 

  74. spiro[5,5]undecane molecules (Fig. 1), in which the bond lengths are within
    75. 

  75. normal ranges (Allen <i>et al.</i>, 1987). The four six-membered rings are not
    76. 

  76. planar and adopt chair conformations, with a total puckering amplitude, Q<sub>T</sub>,
    77. 

  77. of 0.607&#160;(2) &#197;.</p><p>In the crystal structure, weak intermolecular C&#8212;H&#183;&#183;&#183;O interactions, Table 1,
    78. 

  78. together with close O5&#183;&#183;&#183;S2 [d<sub>O&#183;&#183;&#183;S</sub> = 3.315&#160;(3)] and O6&#183;&#183;&#183;S3 [d<sub>O&#183;&#183;&#183;S</sub> =
    79. 

  79. 3.308&#160;(3)] contacts stabilize the packing.</p>
    80. 

  80. </div>
    81. 

  81. <!-- endcommentdiv -->
    82. 

  82. 

  83. 

  84. <div class="relatedliterature">
    85. 

  85. <a name="relatedliterature"></a>
    86. 

  86. <div class="heading2">
    87. 

  87. Related literature <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    88. 

  88. </div>
    89. 

  89. <!-- endheading2div --><p>For background to the use of the title compound in the synthesis of pesticides,
    90. 

  90. see: Jermy &amp; Pandurangan (2005). For ring conformation puckering parameters,
    91. 

  91. see: Cremer &amp; Pople (1975). For bond-length data, see: Allen <i>et al.</i>
    92. 

  92. (1987).</p>
    93. 

  93. </div>
    94. 

  94. <!-- endrelatedliteraturediv -->
    95. 

  95. 

  96. 

  97. <div class="experimental">
    98. 

  98. <a name="experimental"></a>
    99. 

  99. <div class="heading2">
    100. 

  100. Experimental <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    101. 

  101. </div>
    102. 

  102. <!-- endheading2div --><p>A solution of thionyl chloride 30 ml (13.6 g 0.1 mol) in CH<sub>2</sub>Cl<sub>2</sub> (30 ml) was
    103. 

  103. added to a stirred solution of pentaerythritol (13.6 g 0.1 mol) in CH<sub>2</sub>Cl<sub>2</sub>
    104. 

  104. (50 ml) at room temperature for 24 h, and was then heated to reflux for 5 h.
    105. 

  105. The resulting solution was evaporated to dryness under reduced pressure and
    106. 

  106. the white product washed with warm water, the mixture filtered and the residue
    107. 

  107. dissolved in 80 ml boiling distilled water then cooled. Single crystals of (I)
    108. 

  108. were obtained after several days.</p>
    109. 

  109. </div>
    110. 

  110. <!-- endexperimentaldiv -->
    111. 

  111. 

  112. 

  113. <div class="refinement">
    114. 

  114. <a name="refinement"></a>
    115. 

  115. <div class="heading2">
    116. 

  116. Refinement <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    117. 

  117. </div>
    118. 

  118. <!-- endheading2div --><p>Water H atoms were located in a difference Fourier map and refined as riding in
    119. 

  119. their as-found positions relative to O atoms with <i>U</i><sub>iso</sub>(H) =
    120. 

  120. 1.2<i>U</i><sub>eq</sub>(O). All other H atoms were placed in calculated positions and
    121. 

  121. refined as riding, with C&#8212;H = 0.93&#8211;0.97 &#197;, N&#8212;H = 0.86 &#197;, and
    122. 

  122. <i>U</i><sub>iso</sub>(H) = 1.2&#8211;1.5<i>U</i><sub>eq</sub>(C,<i>N</i>).</p>
    123. 

  123. </div>
    124. 

  124. <!-- endrefinementdiv -->
    125. 

  125. 

  126. 

  127. <div class="computingdetails">
    128. 

  128. <a name="computingdetails"></a>
    129. 

  129. <div class="heading2">
    130. 

  130. Computing details <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    131. 

  131. </div>
    132. 

  132. <!-- endheading2div --><p>Data collection: <i>SMART</i> (Bruker, 2002); cell refinement: <i>SAINT</i> (Bruker, 2002); data reduction: <i>SAINT</i> (Bruker, 2002; program(s) used to solve structure: <i>SHELXS97</i> (Sheldrick, 2008); program(s) used to refine structure: <i>SHELXL97</i> (Sheldrick, 2008); molecular graphics: <i>ORTEP-3 for Windows</i> (Farrugia, 1997); software used to prepare material for publication: <i>WinGX</i> (Farrugia, 1999).</p>
    133. 

  133. </div>
    134. 

  134. <!-- endcomputingdetailsdiv -->
    135. 

  135. 

  136. 

  137. <div class="schemes">
    138. 

  138. <a href="./at2669scheme1.gif"></a>
    139. 

  139. </div>
    140. 

  140. <!-- endschemesdiv -->
    141. 

  141. 

  142. <div class="figures">
    143. 

  143. 

  144. <div class="tablewrap">
    145. 

  145. <a name="figures"></a>
    146. 

  146. <div class="heading2">
    147. 

  147. Figures <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    148. 

  148. </div>
    149. 

  149. <!-- endheading2div --><table style="table-layout:fixed" width="100%" class="nodecs">
    150. 

  150. <colgroup span="2">
    151. 

  151. <col width="110"></col>
    152. 

  152. <col></col>
    153. 

  153. </colgroup>
    154. 

  154. <tr><td class="nodecs" align="center" width="110">
    155. 

  155. <a href="./at2669fig1.html"><img width="100" src="./at2669fig1thm.gif" alt="[Figure 1]" align="middle"/></a>
    156. 

  156. </td><td class="nodecs" valign="middle" >
    157. 

  157. <font size="2">Fig. 1.   The molecular structure of (I) showing the atom-labelling scheme.
    158. 

  158. Displacement ellipsoids are drawn at the 50% probability level.</font>
    159. 

  159. </td></tr>
    160. 

  160. </table>
    161. 

  161. </div>
    162. 

  162. 

  163. </div>
    164. 

  164. <!-- endfiguresdiv -->
    165. 

  165. 

  166. <div class="datablock1">
    167. 

  167. 

  168. 

  169. <div class="heading2">
    170. 

  170. <a name="chemicalname1"></a>2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane 3,9-dioxide <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    171. 

  171. </div>
    172. 

  172. <!-- endheading2div -->
    173. 

  173. 

  174. 

  175. <div class="tablewrapcrystaldatalong">
    176. 

  176. <a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    177. 

  177. <colgroup span="2">
    178. 

  178. <col width="50%"></col>
    179. 

  179. <col width="50%"></col>
    180. 

  180. </colgroup>
    181. 

  181. <tr><td width="50%" class="tabledata" >C<sub>5</sub>H<sub>8</sub>O<sub>6</sub>S<sub>2</sub></td><td width="50%" class="tabledata" ><i>F</i><sub>000</sub> = 944</td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 228.25</td><td width="50%" class="tabledata" ><i>D</i><sub>x</sub> = 1.808 Mg m<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >Orthorhombic, <i>P</i><i>b</i><i>n</i>2<sub>1</sub></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span> radiation <br /><span style="font-family:Times">&#955;</span> = 0.71073 &#197;</td></tr><tr><td width="50%" class="tabledata" >Hall symbol:  P 2c -2ab</td><td width="50%" class="tabledata" >Cell parameters from 1606 reflections</td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 6.0489 (5) &#197;</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span> = 1.9&#8211;25.5&#186;</td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 12.8431 (11) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.63 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 21.5830 (18) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 K</td></tr><tr><td width="50%" class="tabledata" ><i>V</i> = 1676.7 (2)  &#197;<sup>3</sup></td><td width="50%" class="tabledata" >Prism, colourless</td></tr><tr><td width="50%" class="tabledata" ><i>Z</i> = 8</td><td width="50%" class="tabledata" >0.25 &#215; 0.23 &#215; 0.19 mm</td></tr></table><!-- endtabledatatable -->
    182. 

  182. </div>
    183. 

  183. <!-- endtablewrapcrystaldatalongdiv -->
    184. 

  184. 

  185. <div class="tablewrapdatacollectionlong">
    186. 

  186. <a name="datacollection1"></a><span class="heading3">Data collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    187. 

  187. <colgroup span="2">
    188. 

  188. <col width="50%"></col>
    189. 

  189. <col width="50%"></col>
    190. 

  190. </colgroup>
    191. 

  191. <tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >1604 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Radiation source: fine-focus sealed tube</td><td width="50%" class="tabledata" >1531 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" >Monochromator: graphite</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.028</td></tr><tr><td width="50%" class="tabledata" ><i>T</i> = 293 K</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>max</sub> = 25.5&#186;</td></tr><tr><td width="50%" class="tabledata" ><span style="font-family:Times">&#966;</span> and <span style="font-family:Times">&#969;</span> scans</td><td width="50%" class="tabledata" ><span style="font-family:Times">&#952;</span><sub>min</sub> = 1.9&#186;</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2005)</td><td width="50%" class="tabledata" ><i>h</i> = <span style="font-family:Times">&#8722;</span>7&#8594;7</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.858, <i>T</i><sub>max</sub> = 0.890</td><td width="50%" class="tabledata" ><i>k</i> = <span style="font-family:Times">&#8722;</span>15&#8594;15</td></tr><tr><td width="50%" class="tabledata" >8878 measured reflections</td><td width="50%" class="tabledata" ><i>l</i> = <span style="font-family:Times">&#8722;</span>25&#8594;25</td></tr></table><!-- endtabledatatable -->
    192. 

  192. </div>
    193. 

  193. <!-- endtablewrapdatacollectionlongdiv -->
    194. 

  194. 

  195. <div class="tablewraprefinementdatalong">
    196. 

  196. <a name="refinementdata1"></a><span class="heading3">Refinement</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    197. 

  197. <colgroup span="2">
    198. 

  198. <col width="50%"></col>
    199. 

  199. <col width="50%"></col>
    200. 

  200. </colgroup>
    201. 

  201. <tr><td width="50%" class="tabledata" >Refinement on <i>F</i><sup>2</sup></td><td width="50%" class="tabledata" >Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td width="50%" class="tabledata" >Least-squares matrix: full</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>)] = 0.029</td><td width="50%" class="tabledata" >&#160;   <i>w</i>  =  1/[<span style="font-family:Times">&#963;</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.0528<i>P</i>)<sup>2</sup> + 0.284<i>P</i>] <br />where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.078</td><td width="50%" class="tabledata" >(&#916;/<span style="font-family:Times">&#963;</span>)<sub>max</sub> &lt; 0.001</td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.07</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.29 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >1604 reflections</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.41 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >235 parameters</td><td width="50%" class="tabledata" >Extinction correction: none</td></tr><tr><td width="50%" class="tabledata" >1 restraint</td><td width="50%" class="tabledata" >Absolute structure:  Flack (1983), with 1497 Friedel pairs</td></tr><tr><td width="50%" class="tabledata" >Primary atom site location: structure-invariant direct methods</td><td width="50%" class="tabledata" >Flack parameter: 0.09 (9)</td></tr><tr><td width="50%" class="tabledata" >Secondary atom site location: difference Fourier map</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    202. 

  202. </div>
    203. 

  203. <!-- endtablewraprefinementdatalongdiv -->
    204. 

  204. 

  205. <div class="tablewrapcrystaldatashort">
    206. 

  206. <a name="crystaldata1"></a><span class="heading3">Crystal data</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    207. 

  207. <colgroup span="2">
    208. 

  208. <col width="50%"></col>
    209. 

  209. <col width="50%"></col>
    210. 

  210. </colgroup>
    211. 

  211. <tr><td width="50%" class="tabledata" >C<sub>5</sub>H<sub>8</sub>O<sub>6</sub>S<sub>2</sub></td><td width="50%" class="tabledata" ><i>V</i> = 1676.7 (2)  &#197;<sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>M</i><i><sub>r</sub></i> = 228.25</td><td width="50%" class="tabledata" ><i>Z</i> = 8</td></tr><tr><td width="50%" class="tabledata" >Orthorhombic, <i>P</i><i>b</i><i>n</i>2<sub>1</sub></td><td width="50%" class="tabledata" >Mo <i>K</i><span style="font-family:Times">&#945;</span></td></tr><tr><td width="50%" class="tabledata" ><i>a</i> = 6.0489 (5) &#197;</td><td width="50%" class="tabledata" >&#181; = 0.63 mm<span style="font-family:Times"><sup>&#8722;</sup></span><sup>1</sup></td></tr><tr><td width="50%" class="tabledata" ><i>b</i> = 12.8431 (11) &#197;</td><td width="50%" class="tabledata" ><i>T</i> = 293 K</td></tr><tr><td width="50%" class="tabledata" ><i>c</i> = 21.5830 (18) &#197;</td><td width="50%" class="tabledata" >0.25 &#215; 0.23 &#215; 0.19 mm</td></tr></table><!-- endtabledatatable -->
    212. 

  212. </div>
    213. 

  213. <!-- endtablewrapcrystaldatashortdiv -->
    214. 

  214. 

  215. <div class="tablewrapdatacollectionshort">
    216. 

  216. <a name="datacollection1"></a><span class="heading3">Data collection</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    217. 

  217. <colgroup span="2">
    218. 

  218. <col width="50%"></col>
    219. 

  219. <col width="50%"></col>
    220. 

  220. </colgroup>
    221. 

  221. <tr><td width="50%" class="tabledata" >Bruker SMART CCD area-detector  <br />diffractometer</td><td width="50%" class="tabledata" >1604 independent reflections</td></tr><tr><td width="50%" class="tabledata" >Absorption correction: multi-scan<br />(SADABS; Bruker, 2005)</td><td width="50%" class="tabledata" >1531 reflections with <i>I</i> > 2<span style="font-family:Times">&#963;</span>(<i>I</i>)</td></tr><tr><td width="50%" class="tabledata" ><i>T</i><sub>min</sub> = 0.858, <i>T</i><sub>max</sub> = 0.890</td><td width="50%" class="tabledata" ><i>R</i><sub>int</sub> = 0.028</td></tr><tr><td width="50%" class="tabledata" >8878 measured reflections</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    222. 

  222. </div>
    223. 

  223. <!-- endtablewrapdatacollectionshortdiv -->
    224. 

  224. 

  225. <div class="tablewraprefinementdatashort">
    226. 

  226. <a name="refinementdata1"></a><span class="heading3">Refinement</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="80%" summary="" class="tabledata">
    227. 

  227. <colgroup span="2">
    228. 

  228. <col width="50%"></col>
    229. 

  229. <col width="50%"></col>
    230. 

  230. </colgroup>
    231. 

  231. <tr><td width="50%" class="tabledata" ><i>R</i>[<i>F</i><sup>2</sup> > 2<span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>)] = 0.029</td><td width="50%" class="tabledata" >H-atom parameters constrained</td></tr><tr><td width="50%" class="tabledata" ><i>wR</i>(<i>F</i><sup>2</sup>) = 0.078</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>max</sub> = 0.29 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" ><i>S</i> = 1.07</td><td width="50%" class="tabledata" >&#916;<span style="font-family:Times">&#961;</span><sub>min</sub> = <span style="font-family:Times">&#8722;</span>0.41 e &#197;<span style="font-family:Times"><sup>&#8722;</sup></span><sup>3</sup></td></tr><tr><td width="50%" class="tabledata" >1604 reflections</td><td width="50%" class="tabledata" >Absolute structure:  Flack (1983), with 1497 Friedel pairs</td></tr><tr><td width="50%" class="tabledata" >235 parameters</td><td width="50%" class="tabledata" >Flack parameter: 0.09 (9)</td></tr><tr><td width="50%" class="tabledata" >1 restraint</td><td width="50%" class="tabledata" ></td></tr></table><!-- endtabledatatable -->
    232. 

  232. </div>
    233. 

  233. <!-- endtablewraprefinementdatashortdiv -->
    234. 

  234. <div class="specialdetails">
    235. 

  235. 

  236. <div class="tablewrap">
    237. 

  237. <a name="specialdetails1"></a><span class="heading3">Special details</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    238. 

  238. <table style="table-layout:fixed" width="100%" class="tabledata">
    239. 

  239. <tr><td class="tabledata"><p><b>Geometry</b>. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
    240. 

  240. are estimated using the full covariance matrix. The cell e.s.d.'s are taken
    241. 

  241. into account individually in the estimation of e.s.d.'s in distances, angles
    242. 

  242. and torsion angles; correlations between e.s.d.'s in cell parameters are only
    243. 

  243. used when they are defined by crystal symmetry. An approximate (isotropic)
    244. 

  244. treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
    245. 

  245. planes.</p></td></tr>
    246. 

  246. <tr><td class="tabledata"><p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against ALL reflections. The weighted <i>R</i>-factor
    247. 

  247. <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
    248. 

  248. <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
    249. 

  249. negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> >
    250. 

  250. <span style="font-family:Times">&#963;</span>(<i>F</i><sup>2</sup>) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
    251. 

  251. and is not relevant to the choice of reflections for refinement.
    252. 

  252. <i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
    253. 

  253. as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
    254. 

  254. even larger.</p></td></tr></table>
    255. 

  255. </div>
    256. 

  256. 

  257. </div>
    258. 

  258. <!-- endspecialdetailsdiv -->
    259. 

  259. 

  260. <div class="tablewrapcoords">
    261. 

  261. <a name="fractionalatomiccoordinates1"></a> <span class="heading3">Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>x</i></td><td class="tabledata" ><i>y</i></td><td class="tabledata" ><i>z</i></td><td class="tabledata" ><i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.5760 (5)</td><td class="tabledata" >0.8962 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.21898 (13)</td><td class="tabledata" >0.0267 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.3243 (5)</td><td class="tabledata" >0.8908 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.21098 (16)</td><td class="tabledata" >0.0320 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2A</td><td class="tabledata" >0.2803</td><td class="tabledata" >0.9325</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1756</td><td class="tabledata" >0.038*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H2B</td><td class="tabledata" >0.2525</td><td class="tabledata" >0.9189</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2475</td><td class="tabledata" >0.038*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.6435 (5)</td><td class="tabledata" >0.8264 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.27315 (14)</td><td class="tabledata" >0.0336 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3A</td><td class="tabledata" >0.5837</td><td class="tabledata" >0.8547</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.3113</td><td class="tabledata" >0.040*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H3B</td><td class="tabledata" >0.8033</td><td class="tabledata" >0.8258</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2767</td><td class="tabledata" >0.040*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.6446 (5)</td><td class="tabledata" >1.0070 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.23563 (14)</td><td class="tabledata" >0.0331 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4A</td><td class="tabledata" >0.8011</td><td class="tabledata" >1.0084</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2453</td><td class="tabledata" >0.040*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H4B</td><td class="tabledata" >0.5641</td><td class="tabledata" >1.0296</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2721</td><td class="tabledata" >0.040*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.6937 (6)</td><td class="tabledata" >0.8619 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.15935 (16)</td><td class="tabledata" >0.0332 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5A</td><td class="tabledata" >0.6417</td><td class="tabledata" >0.7934</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1472</td><td class="tabledata" >0.040*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H5B</td><td class="tabledata" >0.8516</td><td class="tabledata" >0.8576</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1667</td><td class="tabledata" >0.040*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0841 (5)</td><td class="tabledata" >0.8707 (2)</td><td class="tabledata" >0.04429 (13)</td><td class="tabledata" >0.0282 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.1496 (6)</td><td class="tabledata" >0.7587 (3)</td><td class="tabledata" >0.06034 (15)</td><td class="tabledata" >0.0380 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7A</td><td class="tabledata" >0.3062</td><td class="tabledata" >0.7561</td><td class="tabledata" >0.0699</td><td class="tabledata" >0.046*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H7B</td><td class="tabledata" >0.0689</td><td class="tabledata" >0.7363</td><td class="tabledata" >0.0968</td><td class="tabledata" >0.046*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.2024 (6)</td><td class="tabledata" >0.9046 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.01531 (15)</td><td class="tabledata" >0.0317 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8A</td><td class="tabledata" >0.1525</td><td class="tabledata" >0.9734</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0273</td><td class="tabledata" >0.038*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H8B</td><td class="tabledata" >0.3605</td><td class="tabledata" >0.9077</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0081</td><td class="tabledata" >0.038*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.1562 (5)</td><td class="tabledata" >0.9395 (3)</td><td class="tabledata" >0.09843 (15)</td><td class="tabledata" >0.0366 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9A</td><td class="tabledata" >0.0991</td><td class="tabledata" >0.9107</td><td class="tabledata" >0.1368</td><td class="tabledata" >0.044*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H9B</td><td class="tabledata" >0.3163</td><td class="tabledata" >0.9397</td><td class="tabledata" >0.1010</td><td class="tabledata" >0.044*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.1658 (5)</td><td class="tabledata" >0.8766 (2)</td><td class="tabledata" >0.03668 (16)</td><td class="tabledata" >0.0344 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10A</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2105</td><td class="tabledata" >0.8358</td><td class="tabledata" >0.0010</td><td class="tabledata" >0.041*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >H10B</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2372</td><td class="tabledata" >0.8477</td><td class="tabledata" >0.0731</td><td class="tabledata" >0.041*</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.2555 (4)</td><td class="tabledata" >0.7835 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.20175 (13)</td><td class="tabledata" >0.0391 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.5638 (4)</td><td class="tabledata" >0.72017 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.26492 (13)</td><td class="tabledata" >0.0393 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.1990 (5)</td><td class="tabledata" >0.7482 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.31274 (14)</td><td class="tabledata" >0.0511 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.6503 (4)</td><td class="tabledata" >0.93608 (18)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.10970 (10)</td><td class="tabledata" >0.0384 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O5</td><td class="tabledata" >0.6001 (4)</td><td class="tabledata" >1.07751 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.18509 (11)</td><td class="tabledata" >0.0383 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O6</td><td class="tabledata" >0.9676 (4)</td><td class="tabledata" >1.0477 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.13830 (14)</td><td class="tabledata" >0.0483 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O7</td><td class="tabledata" >0.1022 (4)</td><td class="tabledata" >0.68874 (18)</td><td class="tabledata" >0.00930 (12)</td><td class="tabledata" >0.0414 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O8</td><td class="tabledata" >0.1555 (4)</td><td class="tabledata" >0.83071 (19)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.06494 (10)</td><td class="tabledata" >0.0380 (5)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O9</td><td class="tabledata" >0.4707 (4)</td><td class="tabledata" >0.7194 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.03627 (15)</td><td class="tabledata" >0.0532 (7)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O10</td><td class="tabledata" >0.0777 (4)</td><td class="tabledata" >1.04518 (17)</td><td class="tabledata" >0.09141 (13)</td><td class="tabledata" >0.0430 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O11</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2349 (4)</td><td class="tabledata" >0.9845 (2)</td><td class="tabledata" >0.02836 (13)</td><td class="tabledata" >0.0424 (6)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >O12</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.2837 (5)</td><td class="tabledata" >1.0115 (2)</td><td class="tabledata" >0.13974 (14)</td><td class="tabledata" >0.0618 (9)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S1</td><td class="tabledata" >0.73630 (15)</td><td class="tabledata" >1.05361 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.12165 (4)</td><td class="tabledata" >0.0379 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S2</td><td class="tabledata" >0.29956 (16)</td><td class="tabledata" >0.70421 (6)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.25830 (4)</td><td class="tabledata" >0.0384 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S3</td><td class="tabledata" >0.24084 (16)</td><td class="tabledata" >0.71310 (7)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.05390 (5)</td><td class="tabledata" >0.0399 (2)</td><td class="tabledata" ></td></tr><tr><td class="tabledata" >S4</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.18731 (16)</td><td class="tabledata" >1.06085 (7)</td><td class="tabledata" >0.08585 (5)</td><td class="tabledata" >0.0446 (2)</td><td class="tabledata" ></td></tr></table>
    262. 

  262. </div>
    263. 

  263. <!-- endtablewrapcoordsdiv -->
    264. 

  264. <div class="tablewrapadps">
    265. 

  265. <a name="atomicdisplacement1"></a> <span class="heading3">Atomic displacement parameters (&#197;<sup>2</sup>)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata"><tr><td class="tabledata" > </td><td class="tabledata" ><i>U</i><sup>11</sup></td><td class="tabledata" ><i>U</i><sup>22</sup></td><td class="tabledata" ><i>U</i><sup>33</sup></td><td class="tabledata" ><i>U</i><sup>12</sup></td><td class="tabledata" ><i>U</i><sup>13</sup></td><td class="tabledata" ><i>U</i><sup>23</sup></td></tr><tr><td class="tabledata" >C1</td><td class="tabledata" >0.0256 (15)</td><td class="tabledata" >0.0307 (15)</td><td class="tabledata" >0.0239 (14)</td><td class="tabledata" >0.0010 (11)</td><td class="tabledata" >0.0020 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0003 (11)</td></tr><tr><td class="tabledata" >C2</td><td class="tabledata" >0.0286 (17)</td><td class="tabledata" >0.0333 (17)</td><td class="tabledata" >0.0340 (17)</td><td class="tabledata" >0.0035 (12)</td><td class="tabledata" >0.0030 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0055 (13)</td></tr><tr><td class="tabledata" >C3</td><td class="tabledata" >0.0327 (16)</td><td class="tabledata" >0.0354 (17)</td><td class="tabledata" >0.0325 (17)</td><td class="tabledata" >0.0003 (13)</td><td class="tabledata" >0.0040 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0063 (12)</td></tr><tr><td class="tabledata" >C4</td><td class="tabledata" >0.0368 (17)</td><td class="tabledata" >0.0334 (17)</td><td class="tabledata" >0.0292 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (13)</td><td class="tabledata" >0.0011 (14)</td><td class="tabledata" >0.0015 (12)</td></tr><tr><td class="tabledata" >C5</td><td class="tabledata" >0.0360 (17)</td><td class="tabledata" >0.0324 (15)</td><td class="tabledata" >0.0311 (16)</td><td class="tabledata" >0.0027 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0013 (14)</td><td class="tabledata" >0.0006 (14)</td></tr><tr><td class="tabledata" >C6</td><td class="tabledata" >0.0305 (16)</td><td class="tabledata" >0.0303 (16)</td><td class="tabledata" >0.0240 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0022 (12)</td><td class="tabledata" >0.0025 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0006 (11)</td></tr><tr><td class="tabledata" >C7</td><td class="tabledata" >0.0466 (19)</td><td class="tabledata" >0.0381 (18)</td><td class="tabledata" >0.0295 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0005 (15)</td><td class="tabledata" >0.0001 (15)</td><td class="tabledata" >0.0056 (14)</td></tr><tr><td class="tabledata" >C8</td><td class="tabledata" >0.0369 (18)</td><td class="tabledata" >0.0316 (16)</td><td class="tabledata" >0.0265 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0014 (13)</td><td class="tabledata" >0.0059 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0014 (12)</td></tr><tr><td class="tabledata" >C9</td><td class="tabledata" >0.0383 (18)</td><td class="tabledata" >0.0416 (17)</td><td class="tabledata" >0.0298 (16)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0040 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0015 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0038 (14)</td></tr><tr><td class="tabledata" >C10</td><td class="tabledata" >0.0281 (17)</td><td class="tabledata" >0.0380 (18)</td><td class="tabledata" >0.0370 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0043 (13)</td><td class="tabledata" >0.0031 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0091 (14)</td></tr><tr><td class="tabledata" >O1</td><td class="tabledata" >0.0367 (14)</td><td class="tabledata" >0.0426 (14)</td><td class="tabledata" >0.0380 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0083 (9)</td><td class="tabledata" >0.0122 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0059 (11)</td></tr><tr><td class="tabledata" >O2</td><td class="tabledata" >0.0417 (14)</td><td class="tabledata" >0.0312 (12)</td><td class="tabledata" >0.0451 (13)</td><td class="tabledata" >0.0043 (9)</td><td class="tabledata" >0.0050 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0058 (10)</td></tr><tr><td class="tabledata" >O3</td><td class="tabledata" >0.0535 (16)</td><td class="tabledata" >0.0548 (17)</td><td class="tabledata" >0.0450 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0016 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0126 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0107 (12)</td></tr><tr><td class="tabledata" >O4</td><td class="tabledata" >0.0460 (14)</td><td class="tabledata" >0.0413 (12)</td><td class="tabledata" >0.0278 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0029 (11)</td><td class="tabledata" >0.0013 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0014 (10)</td></tr><tr><td class="tabledata" >O5</td><td class="tabledata" >0.0423 (13)</td><td class="tabledata" >0.0308 (12)</td><td class="tabledata" >0.0418 (12)</td><td class="tabledata" >0.0034 (9)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0036 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0016 (10)</td></tr><tr><td class="tabledata" >O6</td><td class="tabledata" >0.0351 (13)</td><td class="tabledata" >0.0505 (14)</td><td class="tabledata" >0.0594 (17)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0048 (11)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0049 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0102 (12)</td></tr><tr><td class="tabledata" >O7</td><td class="tabledata" >0.0505 (15)</td><td class="tabledata" >0.0306 (12)</td><td class="tabledata" >0.0432 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0041 (10)</td><td class="tabledata" >0.0035 (12)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0017 (10)</td></tr><tr><td class="tabledata" >O8</td><td class="tabledata" >0.0489 (14)</td><td class="tabledata" >0.0418 (13)</td><td class="tabledata" >0.0232 (10)</td><td class="tabledata" >0.0043 (10)</td><td class="tabledata" >0.0018 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0021 (9)</td></tr><tr><td class="tabledata" >O9</td><td class="tabledata" >0.0399 (15)</td><td class="tabledata" >0.0535 (16)</td><td class="tabledata" >0.0663 (19)</td><td class="tabledata" >0.0066 (12)</td><td class="tabledata" >0.0044 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0147 (13)</td></tr><tr><td class="tabledata" >O10</td><td class="tabledata" >0.0471 (14)</td><td class="tabledata" >0.0375 (12)</td><td class="tabledata" >0.0445 (14)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0105 (10)</td><td class="tabledata" >0.0045 (13)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0094 (10)</td></tr><tr><td class="tabledata" >O11</td><td class="tabledata" >0.0392 (15)</td><td class="tabledata" >0.0431 (14)</td><td class="tabledata" >0.0450 (15)</td><td class="tabledata" >0.0095 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0050 (10)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0082 (12)</td></tr><tr><td class="tabledata" >O12</td><td class="tabledata" >0.071 (2)</td><td class="tabledata" >0.0582 (19)</td><td class="tabledata" >0.056 (2)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0121 (15)</td><td class="tabledata" >0.0297 (15)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0165 (15)</td></tr><tr><td class="tabledata" >S1</td><td class="tabledata" >0.0379 (5)</td><td class="tabledata" >0.0403 (4)</td><td class="tabledata" >0.0355 (5)</td><td class="tabledata" >0.0005 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0027 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0106 (4)</td></tr><tr><td class="tabledata" >S2</td><td class="tabledata" >0.0431 (4)</td><td class="tabledata" >0.0326 (4)</td><td class="tabledata" >0.0397 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0040 (3)</td><td class="tabledata" >0.0036 (4)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0059 (4)</td></tr><tr><td class="tabledata" >S3</td><td class="tabledata" >0.0417 (5)</td><td class="tabledata" >0.0397 (5)</td><td class="tabledata" >0.0382 (5)</td><td class="tabledata" >0.0028 (3)</td><td class="tabledata" >0.0022 (3)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0106 (4)</td></tr><tr><td class="tabledata" >S4</td><td class="tabledata" >0.0476 (5)</td><td class="tabledata" >0.0371 (5)</td><td class="tabledata" >0.0492 (6)</td><td class="tabledata" >0.0018 (4)</td><td class="tabledata" >0.0103 (5)</td><td class="tabledata" ><span style="font-family:Times">&#8722;</span>0.0122 (4)</td></tr></table>
    266. 

  266. </div>
    267. 

  267. <!-- endtablewrapadpsdiv -->
    268. 

  268. <div class="tablewrapgeomlong">
    269. 

  269. <a name="geometricparameters1"></a> <span class="heading3">Geometric parameters (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><!-- startgeom --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    270. 

  270. <colgroup span="4">
    271. 

  271. <col width="30%"></col>
    272. 

  272. <col width="20%"></col>
    273. 

  273. <col width="30%"></col>
    274. 

  274. <col width="20%"></col>
    275. 

  275. </colgroup>
    276. 

  276. <tr><td width="30%" class="tabledata" >C1&#8212;C4</td><td width="20%" class="tabledata" >1.526&#160;(4)</td><td width="30%" class="tabledata" >C7&#8212;H7B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C3</td><td width="20%" class="tabledata" >1.528&#160;(4)</td><td width="30%" class="tabledata" >C8&#8212;O8</td><td width="20%" class="tabledata" >1.458&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2</td><td width="20%" class="tabledata" >1.534&#160;(4)</td><td width="30%" class="tabledata" >C8&#8212;H8A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C5</td><td width="20%" class="tabledata" >1.535&#160;(4)</td><td width="30%" class="tabledata" >C8&#8212;H8B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;O1</td><td width="20%" class="tabledata" >1.454&#160;(4)</td><td width="30%" class="tabledata" >C9&#8212;O10</td><td width="20%" class="tabledata" >1.446&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;H2A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C9&#8212;H9A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;H2B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C9&#8212;H9B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;O2</td><td width="20%" class="tabledata" >1.458&#160;(4)</td><td width="30%" class="tabledata" >C10&#8212;O11</td><td width="20%" class="tabledata" >1.458&#160;(4)</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;H3A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C10&#8212;H10A</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;H3B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >C10&#8212;H10B</td><td width="20%" class="tabledata" >0.9700</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;O5</td><td width="20%" class="tabledata" >1.443&#160;(4)</td><td width="30%" class="tabledata" >O1&#8212;S2</td><td width="20%" class="tabledata" >1.612&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;H4A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O2&#8212;S2</td><td width="20%" class="tabledata" >1.618&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;H4B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O3&#8212;S2</td><td width="20%" class="tabledata" >1.439&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;O4</td><td width="20%" class="tabledata" >1.458&#160;(4)</td><td width="30%" class="tabledata" >O4&#8212;S1</td><td width="20%" class="tabledata" >1.617&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;H5A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O5&#8212;S1</td><td width="20%" class="tabledata" >1.627&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C5&#8212;H5B</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O6&#8212;S1</td><td width="20%" class="tabledata" >1.446&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C10</td><td width="20%" class="tabledata" >1.522&#160;(4)</td><td width="30%" class="tabledata" >O7&#8212;S3</td><td width="20%" class="tabledata" >1.632&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C9</td><td width="20%" class="tabledata" >1.528&#160;(4)</td><td width="30%" class="tabledata" >O8&#8212;S3</td><td width="20%" class="tabledata" >1.614&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7</td><td width="20%" class="tabledata" >1.532&#160;(4)</td><td width="30%" class="tabledata" >O9&#8212;S3</td><td width="20%" class="tabledata" >1.444&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C8</td><td width="20%" class="tabledata" >1.535&#160;(4)</td><td width="30%" class="tabledata" >O10&#8212;S4</td><td width="20%" class="tabledata" >1.620&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;O7</td><td width="20%" class="tabledata" >1.450&#160;(4)</td><td width="30%" class="tabledata" >O11&#8212;S4</td><td width="20%" class="tabledata" >1.608&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;H7A</td><td width="20%" class="tabledata" >0.9700</td><td width="30%" class="tabledata" >O12&#8212;S4</td><td width="20%" class="tabledata" >1.447&#160;(3)</td></tr><tr><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td><td width="25%" class="tabledata" ></td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C1&#8212;C3</td><td width="20%" class="tabledata" >107.1&#160;(2)</td><td width="30%" class="tabledata" >C6&#8212;C7&#8212;H7B</td><td width="20%" class="tabledata" >109.4</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C1&#8212;C2</td><td width="20%" class="tabledata" >109.8&#160;(2)</td><td width="30%" class="tabledata" >H7A&#8212;C7&#8212;H7B</td><td width="20%" class="tabledata" >108.0</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C1&#8212;C2</td><td width="20%" class="tabledata" >108.9&#160;(2)</td><td width="30%" class="tabledata" >O8&#8212;C8&#8212;C6</td><td width="20%" class="tabledata" >109.9&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C4&#8212;C1&#8212;C5</td><td width="20%" class="tabledata" >109.8&#160;(2)</td><td width="30%" class="tabledata" >O8&#8212;C8&#8212;H8A</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >C3&#8212;C1&#8212;C5</td><td width="20%" class="tabledata" >110.5&#160;(2)</td><td width="30%" class="tabledata" >C6&#8212;C8&#8212;H8A</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >C2&#8212;C1&#8212;C5</td><td width="20%" class="tabledata" >110.7&#160;(3)</td><td width="30%" class="tabledata" >O8&#8212;C8&#8212;H8B</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C2&#8212;C1</td><td width="20%" class="tabledata" >110.0&#160;(2)</td><td width="30%" class="tabledata" >C6&#8212;C8&#8212;H8B</td><td width="20%" class="tabledata" >109.7</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C2&#8212;H2A</td><td width="20%" class="tabledata" >109.7</td><td width="30%" class="tabledata" >H8A&#8212;C8&#8212;H8B</td><td width="20%" class="tabledata" >108.2</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;H2A</td><td width="20%" class="tabledata" >109.7</td><td width="30%" class="tabledata" >O10&#8212;C9&#8212;C6</td><td width="20%" class="tabledata" >111.6&#160;(3)</td></tr><tr><td width="30%" class="tabledata" >O1&#8212;C2&#8212;H2B</td><td width="20%" class="tabledata" >109.7</td><td width="30%" class="tabledata" >O10&#8212;C9&#8212;H9A</td><td width="20%" class="tabledata" >109.3</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C2&#8212;H2B</td><td width="20%" class="tabledata" >109.7</td><td width="30%" class="tabledata" >C6&#8212;C9&#8212;H9A</td><td width="20%" class="tabledata" >109.3</td></tr><tr><td width="30%" class="tabledata" >H2A&#8212;C2&#8212;H2B</td><td width="20%" class="tabledata" >108.2</td><td width="30%" class="tabledata" >O10&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >109.3</td></tr><tr><td width="30%" class="tabledata" >O2&#8212;C3&#8212;C1</td><td width="20%" class="tabledata" >111.5&#160;(2)</td><td width="30%" class="tabledata" >C6&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >109.3</td></tr><tr><td width="30%" class="tabledata" >O2&#8212;C3&#8212;H3A</td><td width="20%" class="tabledata" >109.3</td><td width="30%" class="tabledata" >H9A&#8212;C9&#8212;H9B</td><td width="20%" class="tabledata" >108.0</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C3&#8212;H3A</td><td width="20%" class="tabledata" >109.3</td><td width="30%" class="tabledata" >O11&#8212;C10&#8212;C6</td><td width="20%" class="tabledata" >110.2&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >O2&#8212;C3&#8212;H3B</td><td width="20%" class="tabledata" >109.3</td><td width="30%" class="tabledata" >O11&#8212;C10&#8212;H10A</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C3&#8212;H3B</td><td width="20%" class="tabledata" >109.3</td><td width="30%" class="tabledata" >C6&#8212;C10&#8212;H10A</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >H3A&#8212;C3&#8212;H3B</td><td width="20%" class="tabledata" >108.0</td><td width="30%" class="tabledata" >O11&#8212;C10&#8212;H10B</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >O5&#8212;C4&#8212;C1</td><td width="20%" class="tabledata" >110.9&#160;(2)</td><td width="30%" class="tabledata" >C6&#8212;C10&#8212;H10B</td><td width="20%" class="tabledata" >109.6</td></tr><tr><td width="30%" class="tabledata" >O5&#8212;C4&#8212;H4A</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >H10A&#8212;C10&#8212;H10B</td><td width="20%" class="tabledata" >108.1</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C4&#8212;H4A</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C2&#8212;O1&#8212;S2</td><td width="20%" class="tabledata" >116.6&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >O5&#8212;C4&#8212;H4B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C3&#8212;O2&#8212;S2</td><td width="20%" class="tabledata" >117.12&#160;(19)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C4&#8212;H4B</td><td width="20%" class="tabledata" >109.5</td><td width="30%" class="tabledata" >C5&#8212;O4&#8212;S1</td><td width="20%" class="tabledata" >115.8&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >H4A&#8212;C4&#8212;H4B</td><td width="20%" class="tabledata" >108.0</td><td width="30%" class="tabledata" >C4&#8212;O5&#8212;S1</td><td width="20%" class="tabledata" >115.05&#160;(18)</td></tr><tr><td width="30%" class="tabledata" >O4&#8212;C5&#8212;C1</td><td width="20%" class="tabledata" >110.2&#160;(2)</td><td width="30%" class="tabledata" >C7&#8212;O7&#8212;S3</td><td width="20%" class="tabledata" >114.5&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >O4&#8212;C5&#8212;H5A</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >C8&#8212;O8&#8212;S3</td><td width="20%" class="tabledata" >116.0&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C5&#8212;H5A</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >C9&#8212;O10&#8212;S4</td><td width="20%" class="tabledata" >116.69&#160;(19)</td></tr><tr><td width="30%" class="tabledata" >O4&#8212;C5&#8212;H5B</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >C10&#8212;O11&#8212;S4</td><td width="20%" class="tabledata" >115.7&#160;(2)</td></tr><tr><td width="30%" class="tabledata" >C1&#8212;C5&#8212;H5B</td><td width="20%" class="tabledata" >109.6</td><td width="30%" class="tabledata" >O6&#8212;S1&#8212;O4</td><td width="20%" class="tabledata" >107.55&#160;(15)</td></tr><tr><td width="30%" class="tabledata" >H5A&#8212;C5&#8212;H5B</td><td width="20%" class="tabledata" >108.1</td><td width="30%" class="tabledata" >O6&#8212;S1&#8212;O5</td><td width="20%" class="tabledata" >106.90&#160;(16)</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C6&#8212;C9</td><td width="20%" class="tabledata" >109.7&#160;(3)</td><td width="30%" class="tabledata" >O4&#8212;S1&#8212;O5</td><td width="20%" class="tabledata" >98.48&#160;(12)</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C6&#8212;C7</td><td width="20%" class="tabledata" >109.1&#160;(3)</td><td width="30%" class="tabledata" >O3&#8212;S2&#8212;O1</td><td width="20%" class="tabledata" >107.47&#160;(16)</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C6&#8212;C7</td><td width="20%" class="tabledata" >107.2&#160;(3)</td><td width="30%" class="tabledata" >O3&#8212;S2&#8212;O2</td><td width="20%" class="tabledata" >107.21&#160;(16)</td></tr><tr><td width="30%" class="tabledata" >C10&#8212;C6&#8212;C8</td><td width="20%" class="tabledata" >111.0&#160;(3)</td><td width="30%" class="tabledata" >O1&#8212;S2&#8212;O2</td><td width="20%" class="tabledata" >98.65&#160;(12)</td></tr><tr><td width="30%" class="tabledata" >C9&#8212;C6&#8212;C8</td><td width="20%" class="tabledata" >110.1&#160;(2)</td><td width="30%" class="tabledata" >O9&#8212;S3&#8212;O8</td><td width="20%" class="tabledata" >107.12&#160;(14)</td></tr><tr><td width="30%" class="tabledata" >C7&#8212;C6&#8212;C8</td><td width="20%" class="tabledata" >109.6&#160;(3)</td><td width="30%" class="tabledata" >O9&#8212;S3&#8212;O7</td><td width="20%" class="tabledata" >106.59&#160;(18)</td></tr><tr><td width="30%" class="tabledata" >O7&#8212;C7&#8212;C6</td><td width="20%" class="tabledata" >111.0&#160;(3)</td><td width="30%" class="tabledata" >O8&#8212;S3&#8212;O7</td><td width="20%" class="tabledata" >97.95&#160;(13)</td></tr><tr><td width="30%" class="tabledata" >O7&#8212;C7&#8212;H7A</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >O12&#8212;S4&#8212;O11</td><td width="20%" class="tabledata" >106.32&#160;(16)</td></tr><tr><td width="30%" class="tabledata" >C6&#8212;C7&#8212;H7A</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >O12&#8212;S4&#8212;O10</td><td width="20%" class="tabledata" >106.55&#160;(18)</td></tr><tr><td width="30%" class="tabledata" >O7&#8212;C7&#8212;H7B</td><td width="20%" class="tabledata" >109.4</td><td width="30%" class="tabledata" >O11&#8212;S4&#8212;O10</td><td width="20%" class="tabledata" >99.11&#160;(12)</td></tr></table>
    277. 

  277. </div>
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    279. 

  279. 

  280. <div class="tablewraphbondslong">
    281. 

  281. <a name="hydrogen-bondgeometry1"></a> <span class="heading3">Hydrogen-bond geometry (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    282. 

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    289. 

  289. <tr><td width="40%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H</td><td width="15%" class="tabledata" >H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td></tr><tr><td width="40%" class="tabledata" >C2&#8212;H2A&#183;&#183;&#183;O6<sup>i</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.53</td><td width="15%" class="tabledata" >3.343&#160;(4)</td><td width="15%" class="tabledata" >141</td></tr><tr><td width="40%" class="tabledata" >C10&#8212;H10A&#183;&#183;&#183;O9<sup>i</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.57</td><td width="15%" class="tabledata" >3.375&#160;(4)</td><td width="15%" class="tabledata" >141</td></tr><tr><td width="40%" class="tabledata" >C3&#8212;H3B&#183;&#183;&#183;O3<sup>ii</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.71</td><td width="15%" class="tabledata" >3.610&#160;(4)</td><td width="15%" class="tabledata" >155</td></tr><tr><td width="40%" class="tabledata" >C9&#8212;H9A&#183;&#183;&#183;O2<sup>iii</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.72</td><td width="15%" class="tabledata" >3.635&#160;(4)</td><td width="15%" class="tabledata" >159</td></tr></table><table style="table-layout:fixed" width="100%" class="noborder"><tr><td class="tabledata" >Symmetry codes: (i) <i>x</i>&#8722;1, <i>y</i>, <i>z</i>; (ii) <i>x</i>+1, <i>y</i>, <i>z</i>; (iii) <i>x</i>&#8722;1/2, &#8722;<i>y</i>+3/2, <i>z</i>+1/2.</td></tr></table>
    290. 

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    292. 

  292. 

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    294. 

  294. <a name="hydrogen-bondgeometry1"></a> <span class="heading3"><span class="tablenum"><b>Table 1</b></span><br />Hydrogen-bond geometry (&#197;, &#176;)</span><!-- endheading3span --> <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan --><table style="table-layout:fixed" width="100%" summary="" class="tabledata">
    295. 

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  301. </colgroup>
    302. 

  302. <tr><td width="40%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H</td><td width="15%" class="tabledata" >H&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#183;&#183;&#183;<i>A</i></td><td width="15%" class="tabledata" ><i>D</i>&#8212;H&#183;&#183;&#183;<i>A</i></td></tr><tr><td width="40%" class="tabledata" >C2&#8212;H2A&#183;&#183;&#183;O6<sup>i</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.53</td><td width="15%" class="tabledata" >3.343&#160;(4)</td><td width="15%" class="tabledata" >141</td></tr><tr><td width="40%" class="tabledata" >C10&#8212;H10A&#183;&#183;&#183;O9<sup>i</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.57</td><td width="15%" class="tabledata" >3.375&#160;(4)</td><td width="15%" class="tabledata" >141</td></tr><tr><td width="40%" class="tabledata" >C3&#8212;H3B&#183;&#183;&#183;O3<sup>ii</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.71</td><td width="15%" class="tabledata" >3.610&#160;(4)</td><td width="15%" class="tabledata" >155</td></tr><tr><td width="40%" class="tabledata" >C9&#8212;H9A&#183;&#183;&#183;O2<sup>iii</sup></td><td width="15%" class="tabledata" >0.97</td><td width="15%" class="tabledata" >2.72</td><td width="15%" class="tabledata" >3.635&#160;(4)</td><td width="15%" class="tabledata" >159</td></tr></table><table style="table-layout:fixed" width="100%" class="noborder"><tr><td class="tabledata" >Symmetry codes: (i) <i>x</i>&#8722;1, <i>y</i>, <i>z</i>; (ii) <i>x</i>+1, <i>y</i>, <i>z</i>; (iii) <i>x</i>&#8722;1/2, &#8722;<i>y</i>+3/2, <i>z</i>+1/2.</td></tr></table>
    303. 

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    308. 

  308. <div class="acknowledgements">
    309. 

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    310. 

  310. <div class="heading2">
    311. 

  311. Acknowledgements <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    312. 

  312. </div>
    313. 

  313. <!-- endheading2div --><p>The authors gratefully acknowledge the Natural Science Foundation of China
    314. 

  314. (grant No. 20767001), the International Collaborative Project of Guizhou
    315. 

  315. Province, the Governor Foundation of Guizhou Province and the Natural Science
    316. 

  316. Youth Foundation of Guizhou University (grant No. 2007&#8211;005) for financial
    317. 

  317. support.</p>
    318. 

  318. </div>
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  320. 

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  322. <div class="references">
    323. 

  323. <a name="references"></a><a class="buttons" title="link to reference list" href="./at2669bdy.html#References">references</a>
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    329. 

  329. References <span class="toplink"><a class="buttons" href="#top">top</a></span><!-- endtoplinkspan -->
    330. 

  330. </div>
    331. 

  331. <!-- endheading2div --><p>Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. &amp; Taylor, R. (1987). <i>J. Chem. Soc. Perkin Trans. 2</i>, pp. S1&#8211;19.<br /><br />Bruker  (2002). <i>SMART</i> and <i>SAINT</i>. Bruker AXS Inc., Madison, Wisconsin, USA.<br /><br />Bruker  (2005). <i>SADABS</i>. Bruker AXS Inc., Madison, Wisconsin, USA.<br /><br />Cremer, D. &amp; Pople, J. A. (1975). <i>J. Am. Chem. Soc.</i> <b>97</b>, 1354&#8211;1358.<br /><br />Farrugia, L. J. (1997). <i>J. Appl. Cryst.</i> <b>30</b>, 565&#8211;?.<br /><br />Farrugia, L. J. (1999). <i>J. Appl. Cryst.</i> <b>32</b>, 837&#8211;838.<br /><br />Flack, H. D. (1983). <i>Acta Cryst.</i> A<b>39</b>, 876&#8211;881.<br /><br />Jermy, B. R. &amp; Pandurangan, A. (2005). <i>Appl. Catal. A</i>, <b>295</b>, 185&#8211;192.<br /><br />Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>, 112&#8211;122.<br /><br /></p>
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